4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine

C25H21F3N4O3S2 — CID 58345896

IUPAC4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H21F3N4O3S2/c26-17-5-2-6-18(27)23(17)37(33,34)13-15-3-1-4-16(20(15)28)21-22(19-7-10-30-25(29)31-19)36-24(32-21)14-8-11-35-12-9-14/h1-7,10,14H,8-9,11-13H2,(H2,29,30,31)
InChIKeyVWLOCLZPQWLMRI-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.13
Rot. Bonds6

About 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine

4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58345896) has the molecular formula C25H21F3N4O3S2 and a molecular weight of 546.60 g/mol. Its IUPAC name is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58345896
Molecular FormulaC25H21F3N4O3S2
Molecular Weight546.60 g/mol
Exact Mass546.10
IUPAC Name4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H21F3N4O3S2/c26-17-5-2-6-18(27)23(17)37(33,34)13-15-3-1-4-16(20(15)28)21-22(19-7-10-30-25(29)31-19)36-24(32-21)14-8-11-35-12-9-14/h1-7,10,14H,8-9,11-13H2,(H2,29,30,31)
InChIKeyVWLOCLZPQWLMRI-UHFFFAOYSA-N
XLogP5.13
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58345896) is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is VWLOCLZPQWLMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S2/c26-17-5-2-6-18(27)23(17)37(33,34)13-15-3-1-4-16(20(15)28)21-22(19-7-10-30-25(29)31-19)36-24(32-21)14-8-11-35-12-9-14/h1-7,10,14H,8-9,11-13H2,(H2,29,30,31).
What are the key properties of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?
4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 546.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58345896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).